(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid)

C82H92N12O18Si2 — CID 161451935

About (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid)

(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid) (PubChem CID 161451935) has the molecular formula C82H92N12O18Si2 and a molecular weight of 1589.88 g/mol. Its IUPAC name is (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid).

Molecular Properties

• Compound Name: (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid)
• PubChem CID: 161451935
• Molecular Formula: C82H92N12O18Si2
• Molecular Weight: 1589.88 g/mol
• Exact Mass: 1588.62
• IUPAC Name: (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid)
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.O=C(OC(C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.O=C(OC(C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/2C23H32N6OSi.2C18H14O8/c2*1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;2*19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h2*9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;2*1-10,13-14H,(H,19,20)(H,21,22)/t21-;;2*13-,14?/m1.00/s1
• InChIKey: WAQHRTVRXXYDPR-AFNSWELYSA-N
• XLogP: 13.72
• TPSA: 417.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.88
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid)?

The IUPAC name of (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid) (CID 161451935) is (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid).

What is the SMILES notation for (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid)?

The canonical SMILES for (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid) is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.O=C(OC(C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.O=C(OC(C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.

What is the InChIKey of (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid)?

The InChIKey is WAQHRTVRXXYDPR-AFNSWELYSA-N. The full InChI is InChI=1S/2C23H32N6OSi.2C18H14O8/c2*1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;2*19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h2*9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;2*1-10,13-14H,(H,19,20)(H,21,22)/t21-;;2*13-,14?/m1.00/s1.

What are the key properties of (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid)?

(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid) has a molecular weight of 1589.88 g/mol, XLogP of 13.72, 32 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S)-2,3-dibenzoyloxybutanedioic acid) is sourced from PubChem (CID 161451935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).